6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

C14H22N2S3 — CID 106475943

IUPAC6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)cc(C(C)(C)C)[nH]2)SC1C
InChIInChI=1S/C14H22N2S3/c1-8-9(2)19-10(7-18-8)13-15-11(14(3,4)5)6-12(17)16-13/h6,8-10H,7H2,1-5H3,(H,15,16,17)
InChIKeyWDRXUKUTAFIIEM-UHFFFAOYSA-N
MW314.55 g/mol
LogP4.73
Rot. Bonds1

About 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106475943) has the molecular formula C14H22N2S3 and a molecular weight of 314.55 g/mol. Its IUPAC name is 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106475943
Molecular FormulaC14H22N2S3
Molecular Weight314.55 g/mol
Exact Mass314.09
IUPAC Name6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione
SMILESCC1SCC(c2nc(=S)cc(C(C)(C)C)[nH]2)SC1C
InChIInChI=1S/C14H22N2S3/c1-8-9(2)19-10(7-18-8)13-15-11(14(3,4)5)6-12(17)16-13/h6,8-10H,7H2,1-5H3,(H,15,16,17)
InChIKeyWDRXUKUTAFIIEM-UHFFFAOYSA-N
XLogP4.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione (CID 106475943) is 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is CC1SCC(c2nc(=S)cc(C(C)(C)C)[nH]2)SC1C.
What is the InChIKey of 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is WDRXUKUTAFIIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S3/c1-8-9(2)19-10(7-18-8)13-15-11(14(3,4)5)6-12(17)16-13/h6,8-10H,7H2,1-5H3,(H,15,16,17).
What are the key properties of 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 314.55 g/mol, XLogP of 4.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).